methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 133883
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)OC)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29)
• InChIKey: SWPXBDJUGLEKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoate
• Synonyms: Z-Val-Tyr methyl ester

Database IDs

• CAS Number: 15149-72-1
• MDL Number: MFCD00020191
• PubChem SID: 24892933; 162228160
• PubChem CID: 259576

CALCULATED PROPERTIES

• Acid pKa: 9.502681
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.433488
• LogD (pH = 7.4): 3.4301367
• Log P: 3.4335308
• Molar Refractivity: 113.8393 cm^3
• Polarizability: 44.68401 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C